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Atomistic modelling of the interaction between peptides and carbon nanotubes
journal contribution
posted on 2007-01-01, 00:00 authored by S De Miranda Tomásio, Tiffany WalshTiffany WalshInteractions between single-walled carbon nanotubes (SWNT) and peptides are investigated. An existing polarizable force field, using distributed multipoles up to quadrupoles for the electrostatics, is modified to include a description of the non-bonded interactions between a SWNT and peptides. Adsorption energies and structures calculated with this potential are compared with data from electronic structure theory. Simulations of binding and non-binding peptide aptamers, as identified from experiment, are shown to agree with current experimental observations.
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Journal
Molecular physicsVolume
105Issue
2-3Pagination
221 - 229Publisher
Taylor & FrancisLocation
Abingdon, Eng.Publisher DOI
ISSN
0026-8976eISSN
1362-3028Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2007, Taylor & FrancisUsage metrics
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